Li(SiNi)6
Alexandria ALEXAlex-ID: agm006236264 · Space group: P6/mmm (#191)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB6C6_23_spg191
Li3(SiNi)2 SiNi
2023-11-05 10:40:07
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006236264).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}3D Crystal Structure Rendering
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm006236264
data_agm006236264
_cell_length_a 8.44181
_cell_length_b 8.44181
_cell_length_c 7.67386
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00220
_cell_volume 473.59377
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li1 Li 0.33333 0.66667 0.00000 1.00000
Li2 Li 0.66667 0.33333 0.00000 1.00000
Li3 Li 0.00000 0.00000 0.50000 1.00000
Ni1 Ni 0.30631 1.00000 0.00000 1.00000
Ni2 Ni 1.00000 0.30631 0.00000 1.00000
Ni3 Ni 0.69368 0.69368 0.00000 1.00000
Ni4 Ni 0.69369 0.00000 0.00000 1.00000
Ni5 Ni 0.00000 0.69369 0.00000 1.00000
Ni6 Ni 0.30632 0.30632 0.00000 1.00000
Ni7 Ni 0.34852 0.00002 0.50000 1.00000
Ni8 Ni 0.00002 0.34852 0.50000 1.00000
Ni9 Ni 0.65150 0.65150 0.50000 1.00000
Ni10 Ni 0.65148 0.99998 0.50000 1.00000
Ni11 Ni 0.99998 0.65148 0.50000 1.00000
Ni12 Ni 0.34850 0.34850 0.50000 1.00000
Ni13 Ni 0.33332 0.66668 0.33568 1.00000
Ni14 Ni 0.66668 0.33332 0.33568 1.00000
Ni15 Ni 0.66668 0.33332 0.66432 1.00000
Ni16 Ni 0.33332 0.66668 0.66432 1.00000
Ni17 Ni 0.00000 0.00000 0.16186 1.00000
Ni18 Ni 0.00000 0.00000 0.83814 1.00000
Si1 Si 0.16745 0.33490 0.25808 1.00000
Si2 Si 0.66510 0.83255 0.25808 1.00000
Si3 Si 0.16744 0.83256 0.25809 1.00000
Si4 Si 0.83255 0.66510 0.25808 1.00000
Si5 Si 0.33490 0.16745 0.25808 1.00000
Si6 Si 0.83256 0.16744 0.25809 1.00000
Si7 Si 0.33490 0.16745 0.74192 1.00000
Si8 Si 0.83255 0.66510 0.74192 1.00000
Si9 Si 0.83256 0.16744 0.74191 1.00000
Si10 Si 0.66510 0.83255 0.74192 1.00000
Si11 Si 0.16745 0.33490 0.74192 1.00000
Si12 Si 0.16744 0.83256 0.74191 1.00000
Si13 Si 0.50000 0.00000 0.22512 1.00000
Si14 Si 0.00000 0.50000 0.22512 1.00000
Si15 Si 0.50000 0.50000 0.22513 1.00000
Si16 Si 0.00000 0.50000 0.77488 1.00000
Si17 Si 0.50000 0.00000 0.77488 1.00000
Si18 Si 0.50000 0.50000 0.77487 1.00000
